CID 454515

145986-17-0

Structural Information

Molecular Formula
C8H9IN2O4S
SMILES
C1[C@H](O[C@H](S1)CO)N2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C8H9IN2O4S/c9-4-1-11(8(14)10-7(4)13)5-3-16-6(2-12)15-5/h1,5-6,12H,2-3H2,(H,10,13,14)/t5-,6+/m0/s1
InChIKey
UYRNPIMGMUUQJL-NTSWFWBYSA-N
Compound name
1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

355.93277 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.94005 158.6
[M+Na]+ 378.92199 161.5
[M-H]- 354.92549 154.7
[M+NH4]+ 373.96659 168.6
[M+K]+ 394.89593 164.2
[M+H-H2O]+ 338.93003 148.8
[M+HCOO]- 400.93097 167.7
[M+CH3COO]- 414.94662 191.7
[M+Na-2H]- 376.90744 147.3
[M]+ 355.93222 157.0
[M]- 355.93332 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe